CID 72222

Sulfoglycolithocholic acid

Structural Information

Molecular Formula
C26H43NO7S
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
InChIKey
FHXBAFXQVZOILS-OETIFKLTSA-N
Compound name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

39
References

459
Patents

513.276 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.28328 215.9
[M+Na]+ 536.26522 214.0
[M-H]- 512.26872 214.0
[M+NH4]+ 531.30982 228.5
[M+K]+ 552.23916 211.7
[M+H-H2O]+ 496.27326 212.9
[M+HCOO]- 558.27420 212.7
[M+CH3COO]- 572.28985 240.7
[M+Na-2H]- 534.25067 215.1
[M]+ 513.27545 213.7
[M]- 513.27655 213.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe